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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CID/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5120.4093108     -5120.7821948     0.3728840     0.0000000 5120.7821948
cm-1   187.3     164.6     22.7      
eV -139333.423 0.023 -139333.400 -139343.570 0.020 -139343.550 10.147 0.003 10.149 0.000 139343.570
A scaling factor of 0.9305 was used for the vibrational zero-point energy (VZPE).